CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C1	¹A

Energy calculated at B97D3/aug-cc-pVDZ

	hartrees
Energy at 0K	-310.921668
Energy at 298.15K
HF Energy	-310.921668
Nuclear repulsion energy	333.018080

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B97D3/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3031	3031	106.54
2	A	3024	3024	67.74
3	A	3020	3020	12.29
4	A	3014	3014	83.23
5	A	3008	3008	21.86
6	A	3004	3004	45.38
7	A	2976	2976	24.77
8	A	2974	2974	40.68
9	A	2967	2967	41.45
10	A	2954	2954	28.15
11	A	2940	2940	49.91
12	A	2912	2912	100.79
13	A	1466	1466	5.06
14	A	1455	1455	3.10
15	A	1447	1447	5.70
16	A	1442	1442	4.43
17	A	1438	1438	3.44
18	A	1424	1424	2.42
19	A	1371	1371	4.53
20	A	1356	1356	7.37
21	A	1352	1352	1.00
22	A	1346	1346	2.13
23	A	1337	1337	0.85
24	A	1319	1319	0.43
25	A	1289	1289	3.28
26	A	1276	1276	4.99
27	A	1249	1249	2.85
28	A	1230	1230	12.31
29	A	1205	1205	1.40
30	A	1170	1170	3.08
31	A	1123	1123	44.86
32	A	1095	1095	14.40
33	A	1086	1086	63.17
34	A	1026	1026	8.93
35	A	1004	1004	8.21
36	A	982	982	15.17
37	A	959	959	18.80
38	A	885	885	0.39
39	A	878	878	2.78
40	A	833	833	2.15
41	A	806	806	3.79
42	A	794	794	7.81
43	A	738	738	1.55
44	A	553	553	5.39
45	A	495	495	1.80
46	A	406	406	1.39
47	A	351	351	0.47
48	A	319	319	0.12
49	A	271	271	1.97
50	A	188	188	1.70
51	A	136	136	2.51

Unscaled Zero Point Vibrational Energy (zpe) 37460.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 37460.8 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVDZ

A	B	C
0.10978	0.09935	0.05982

See section I.F.4 to change rotational constant units

Geometric Data calculated at B97D3/aug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
O1	-0.843	-1.197	-0.485
C2	-1.714	-0.151	-0.043
C3	-1.022	1.147	0.413
C4	0.243	1.521	-0.382
C5	1.505	0.798	0.126
C6	1.530	-0.719	-0.111
C7	0.282	-1.473	0.361
H8	-2.352	0.050	-0.919
H9	-2.369	-0.525	0.772
H10	-1.774	1.952	0.337
H11	-0.760	1.080	1.484
H12	0.091	1.310	-1.455
H13	0.408	2.608	-0.291
H14	2.395	1.244	-0.351
H15	1.603	0.998	1.210
H16	1.646	-0.927	-1.189
H17	2.413	-1.152	0.395
H18	0.046	-1.245	1.419
H19	0.454	-2.560	0.286

Atom - Atom Distances (Å)

	O1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19
O1		1.4314	2.5159	2.9280	3.1408	2.4493	1.4340	2.0057	2.0884	3.3848	3.0112	2.8457	4.0097	4.0568	3.6980	2.6007	3.3731	2.1017	2.0334
C2	1.4314		1.5398	2.5961	3.3606	3.2949	2.4282	1.1023	1.1104	2.1379	2.1814	2.7185	3.4900	4.3510	3.7283	3.6348	4.2699	2.5365	3.2579
C3	2.5159	1.5398		1.5401	2.5670	3.2048	2.9265	2.1789	2.1764	1.1046	1.1041	2.1813	2.1630	3.5034	2.7479	3.7404	4.1334	2.8059	3.9918
C4	2.9280	2.5961	1.5401		1.5403	2.5978	3.0846	3.0309	3.5125	2.1838	2.1630	1.1044	1.1035	2.1707	2.1583	2.9353	3.5294	3.3065	4.1407
C5	3.1408	3.3606	2.5670	1.5403		1.5362	2.5904	4.0659	4.1443	3.4822	2.6554	2.1819	2.1565	1.1042	1.1066	2.1746	2.1681	2.8246	3.5229
C6	2.4493	3.2949	3.2048	2.5978	1.5362		1.5329	4.0400	4.0028	4.2725	3.3206	2.8277	3.5158	2.1583	2.1681	1.1042	1.1058	2.1961	2.1695
C7	1.4340	2.4282	2.9265	3.0846	2.5904	1.5329		3.3012	2.8450	3.9947	2.9774	3.3288	4.1346	3.5148	2.9283	2.1360	2.1559	1.1078	1.1033
H8	2.0057	1.1023	2.1789	3.0309	4.0659	4.0400	3.3012		1.7867	2.3514	3.0614	2.8013	3.8157	4.9285	4.5916	4.1254	5.0877	3.5913	4.0177
H9	2.0884	1.1104	2.1764	3.5125	4.1443	4.0028	2.8450	1.7867		2.5846	2.3817	3.7925	4.3198	5.2047	4.2770	4.4868	4.8379	2.6014	3.5136
H10	3.3848	2.1379	1.1046	2.1838	3.4822	4.2725	3.9947	2.3514	2.5846		1.7619	2.6650	2.3638	4.2848	3.6166	4.7242	5.2125	3.8350	5.0325
H11	3.0112	2.1814	1.1041	2.1630	2.6554	3.3206	2.9774	3.0614	2.3817	1.7619		3.0683	2.6171	3.6537	2.3805	4.1189	4.0294	2.4621	4.0200
H12	2.8457	2.7185	2.1813	1.1044	2.1819	2.8277	3.3288	2.8013	3.7925	2.6650	3.0683		1.7718	2.5558	3.0802	2.7379	3.8569	3.8465	4.2596
H13	4.0097	3.4900	2.1630	1.1035	2.1565	3.5158	4.1346	3.8157	4.3198	2.3638	2.6171	1.7718		2.4110	2.5046	3.8519	4.3157	4.2315	5.2005
H14	4.0568	4.3510	3.5034	2.1707	1.1042	2.1583	3.5148	4.9285	5.2047	4.2848	3.6537	2.5558	2.4110		1.7677	2.4448	2.5088	3.8536	4.3181
H15	3.6980	3.7283	2.7479	2.1583	1.1066	2.1681	2.9283	4.5916	4.2770	3.6166	2.3805	3.0802	2.5046	1.7677		3.0769	2.4378	2.7395	3.8522
H16	2.6007	3.6348	3.7404	2.9353	2.1746	1.1042	2.1360	4.1254	4.4868	4.7242	4.1189	2.7379	3.8519	2.4448	3.0769		1.7743	3.0768	2.5031
H17	3.3731	4.2699	4.1334	3.5294	2.1681	1.1058	2.1559	5.0877	4.8379	5.2125	4.0294	3.8569	4.3157	2.5088	2.4378	1.7743		2.5814	2.4158
H18	2.1017	2.5365	2.8059	3.3065	2.8246	2.1961	1.1078	3.5913	2.6014	3.8350	2.4621	3.8465	4.2315	3.8536	2.7395	3.0768	2.5814		1.7829
H19	2.0334	3.2579	3.9918	4.1407	3.5229	2.1695	1.1033	4.0177	3.5136	5.0325	4.0200	4.2596	5.2005	4.3181	3.8522	2.5031	2.4158	1.7829

picture of Oxepane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	C2	C3	115.671	O1	C2	H8	103.910
O1	C2	H9	109.850	O1	C7	C6	111.242
O1	C7	H18	110.903	O1	C7	H19	105.788
C2	O1	C7	115.863	C2	C3	C4	114.900
C2	C3	H10	106.733	C2	C3	H11	110.096
C3	C2	H8	110.001	C3	C2	H9	109.345
C3	C4	C5	112.883	C3	C4	H12	110.052
C3	C4	H13	108.695	C4	C3	H10	110.243
C4	C3	H11	108.657	C4	C5	C6	115.213
C4	C5	H14	109.230	C4	C5	H15	108.132
C5	C4	H12	110.082	C5	C4	H13	108.177
C5	C6	C7	115.132	C5	C6	H16	109.806
C5	C6	H17	109.211	C6	C5	H14	108.551
C6	C5	H15	109.162	C6	C7	H18	111.514
C6	C7	H19	109.685	C7	C6	H16	107.063
C7	C6	H17	108.490	H8	C2	H9	107.698
H10	C3	H11	105.827	H12	C4	H13	106.735
H14	C5	H15	106.178	H16	C6	H17	106.805
H18	C7	H19	107.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	O	-0.588
2	C	1.058
3	C	0.615
4	C	0.942
5	C	0.596
6	C	0.716
7	C	0.988
8	H	-0.464
9	H	-0.312
10	H	-0.367
11	H	-0.401
12	H	-0.367
13	H	-0.357
14	H	-0.331
15	H	-0.346
16	H	-0.348
17	H	-0.296
18	H	-0.224
19	H	-0.513

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.419	0.892	0.915	1.345
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-44.676	-2.219	-0.561
y	-2.219	-46.287	-1.719
z	-0.561	-1.719	-45.824

Traceless
	x	y	z
x	1.379	-2.219	-0.561
y	-2.219	-1.037	-1.719
z	-0.561	-1.719	-0.342

Polar
3z²-r²	-0.684
x²-y²	1.611
xy	-2.219
xz	-0.561
yz	-1.719

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.949	-0.392	-0.124
y	-0.392	12.260	-0.166
z	-0.124	-0.166	10.543

<r²> (average value of r²) Å²

<r²>	214.496
(<r²>)^1/2	14.646

All results from a given calculation for C₆H₁₂O (Oxepane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12O (Oxepane)

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂O (Oxepane)